Detailed information for compound 56404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.307 | Formula: C13H21NO10
  • H donors: 7 H acceptors: 9 LogP: -3.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1OC(CC(=O)N[C@@H](C(=O)O)CCC(=O)O)C(C(C1O)O)O
  • InChi: 1S/C13H21NO10/c15-4-7-11(20)12(21)10(19)6(24-7)3-8(16)14-5(13(22)23)1-2-9(17)18/h5-7,10-12,15,19-21H,1-4H2,(H,14,16)(H,17,18)(H,22,23)/t5-,6?,7?,10?,11?,12?/m1/s1
  • InChiKey: WSSNFYMHSJPPNV-PQNXKMOKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni ryanodine receptor related 0.0106 0.0708 0.755
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.067 0.9738
Toxoplasma gondii thioredoxin reductase 0.0076 0.0463 0.1531
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.009 0.0572 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0351 0.2706 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0895 0.7136 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0351 0.2706 0.3741
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0029 0.0076 0.0219
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1246 1 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0351 0.2706 0.2664
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1246 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0132 0.0919 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0106 0.0708 0.6073
Echinococcus granulosus ryanodine receptor 44f 0.0076 0.0461 0.9973
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.0463 0.6341
Loa Loa (eye worm) hypothetical protein 0.0076 0.0461 0.6324
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.0463 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.009 0.0572 1
Plasmodium falciparum glutathione reductase 0.0076 0.0463 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1246 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 0.0463 0.0573
Loa Loa (eye worm) hypothetical protein 0.0104 0.0686 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0895 0.7136 1
Trypanosoma brucei trypanothione reductase 0.0076 0.0463 0.7866
Giardia lamblia NADH oxidase lateral transfer candidate 0.0026 0.0057 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0026 0.0057 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.0463 1
Echinococcus granulosus ryanodine receptor 44f 0.0059 0.0323 0.6551
Brugia malayi glutathione reductase 0.0076 0.0463 0.3966
Loa Loa (eye worm) glutathione reductase 0.0076 0.0463 0.6341
Leishmania major trypanothione reductase 0.0076 0.0463 1
Echinococcus multilocularis ryanodine receptor 44f 0.0059 0.0323 0.6551
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0086 0.0547 0.5679
Echinococcus multilocularis ryanodine receptor 44f 0.0076 0.0461 0.9973
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0351 0.2706 0.2664
Brugia malayi Thioredoxin reductase 0.0076 0.0463 0.3966
Trichomonas vaginalis glutathione reductase, putative 0.0026 0.0057 0.5
Plasmodium falciparum thioredoxin reductase 0.0076 0.0463 1
Plasmodium vivax glutathione reductase, putative 0.0076 0.0463 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0026 0.0057 0.0489
Leishmania major hypothetical protein, conserved 0.0061 0.0339 0.6944
Loa Loa (eye worm) hypothetical protein 0.0086 0.0547 0.7724
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.0463 0.7866
Brugia malayi cation channel family protein 0.0162 0.1166 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 mM In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein) ChEMBL. 11206447
IC50 (binding) = 7 mM In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein) ChEMBL. 11206447

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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